A dipole interaction treatment of the polarizabilities and low energy pgr;ndash;pgr;ast; transitions of amides of formic acid and acetic acid

摘要

Group dipole interaction theory is used to calculate polarizabiltiy tensors and Kerr constants at 589.3 nm and pgr;ndash;pgr;ast; transition wavelengths, oscillator strengths, and polarization vectors for eight amides (formamide, acetamide,Nhyphen;methylformamide,Nhyphen;methylacetamide,Nhyphen;thyphen;butylformamide,Nhyphen;thyphen;butylacetamide,N,Nhyphen;dimethylformamide, andN,Nhyphen;dimethylacetamide). The polarizability tensor of the NCprime;O group is optimized to fit selected mean polarizabilities, anisotropies, and Kerr constants at 589.3 nm. The wavelength, oscillator strength, and polarization vector of the pgr;ndash;pgr;ast; transition in the isolated NCprime;O group are optimized to fit selected molecular absorption wavelengths and oscillator strengths. Somewhat different NCprime;O parameters are found for locations of the polarizability at the NCprime;O mass center and the NCprime; bond center. The molecular properties predicted with the masshyphen;centered parameters give a better overall fit to molecular properties at 589.3 nm, but the bondhyphen;centered parameters lead to better Kerr constants and pgr;ndash;pgr;ast; transition wavelengths, oscillator strengths, and polarizations.